N2-(2-methoxyethyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 547300
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCCc1c[nH]nc1
• Canonical SMILES: COCCNc1nc(NCCc2c[nH]nc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25N7O/c1-24-9-8-19-16-22-14-4-6-17-5-3-13(14)15(23-16)18-7-2-12-10-20-21-11-12/h10-11,17H,2-9H2,1H3,(H,20,21)(H2,18,19,22,23)
• InChIKey: FCWSSGZUCHKLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2-methoxyethyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2-(2-methoxyethyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~-(2-methoxyethyl)-N~4~-[2-(1H-pyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225854
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.1131742
• LogD (pH = 7.4): -1.7161391
• Log P: 0.45560002
• Molar Refractivity: 98.2027 cm^3
• Polarizability: 35.06457 Å^3
• Polar Surface Area: 99.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.61
• LOG S: -1.4
• Polar Surface Area: 99.78 Å^2
• Rotatable Bonds: 8